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Amelubant

CAT: 0926-WNA73524-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-WNA73524-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
346735-24-8
Smiles
CCOC (=O) NC=NC1=CC=C (C=C1) OCC2=CC=CC (=C2) COC3=CC=C (C=C3) C (C) (C) C4=CC=C (C=C4) O
Molecular Formula
C33H34N2O5
Molecular Weight
538.6 g/mol
Controlled
No

Chemical Information

Amelubant

structure in first source

CAS Number346735-24-8
PubChem CID135564996
IUPAC Nameethyl N-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
Molecular FormulaC33H34N2O5
Molecular Weight538.6
XLogP7.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity780
SMILES
CCOC(=O)NC(=N)C1=CC=C(C=C1)OCC2=CC(=CC=C2)COC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)O
InChI
InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
InChIKey
SBVYURPQULDJTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amelubant
CAS: 346735-24-8
CID: 135564996
Formula: C33H34N2O5
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass538.24677219
Monoisotopic Mass538.24677219
Topological Polar Surface Area101 Ų
Heavy Atom Count40
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5450-1Amelubant
A12968-1Amelubant 1mg
A12968-100Amelubant 100mg
A12968-25Amelubant 25mg
A12968-50Amelubant 50mg
A12968-10Amelubant 10mg
A12968-5Amelubant 5mg

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